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Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

PBEPBEultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6110 0.3946 0.0000   2.6275 0.2629 0.0000
C2 -1.4534 0.5119 0.0000   1.5349 -0.1369 0.0000
C3 0.0000 0.6314 0.0000   0.1560 -0.6118 0.0000
C4 0.7169 -0.7329 0.0000   -0.8758 0.5330 0.0000
C5 2.2360 -0.5745 0.0000   -2.3086 0.0041 0.0000
H6 0.2999 1.2186 0.8831   0.0105 -1.2549 0.8831
H7 0.2999 1.2186 -0.8831   0.0105 -1.2549 -0.8831
H8 0.3920 -1.3054 0.8809   -0.7025 1.1680 0.8809
H9 0.3920 -1.3054 -0.8809   -0.7025 1.1680 -0.8809
H10 2.7325 -1.5538 0.0000   -3.0318 0.8304 0.0000
H11 2.5816 -0.0252 0.8881   -2.5078 -0.6136 0.8881
H12 2.5816 -0.0252 -0.8881   -2.5078 -0.6136 -0.8881
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1635 2.6217 3.5137 4.9429 3.1515 3.1515 3.5614 3.5614 5.6876 5.2846 5.2846
C2 1.1635 1.4583 2.5020 3.8461 2.0864 2.0864 2.7358 2.7358 4.6679 4.1664 4.1664
C3 2.6217 1.4583 1.5412 2.5405 1.1020 1.1020 2.1636 2.1636 3.4989 2.8079 2.8079
C4 3.5137 2.5020 1.5412 1.5273 2.1822 2.1822 1.0997 1.0997 2.1764 2.1833 2.1833
C5 4.9429 3.8461 2.5405 1.5273 2.7827 2.7827 2.1704 2.1704 1.0980 1.0999 1.0999
H6 3.1515 2.0864 1.1020 2.1822 2.7827 1.7661 2.5257 3.0807 3.7926 2.5987 3.1448
H7 3.1515 2.0864 1.1020 2.1822 2.7827 1.7661 3.0807 2.5257 3.7926 3.1448 2.5987
H8 3.5614 2.7358 2.1636 1.0997 2.1704 2.5257 3.0807 1.7619 2.5131 2.5364 3.0923
H9 3.5614 2.7358 2.1636 1.0997 2.1704 3.0807 2.5257 1.7619 2.5131 3.0923 2.5364
H10 5.6876 4.6679 3.4989 2.1764 1.0980 3.7926 3.7926 2.5131 2.5131 1.7743 1.7743
H11 5.2846 4.1664 2.8079 2.1833 1.0999 2.5987 3.1448 2.5364 3.0923 1.7743 1.7761
H12 5.2846 4.1664 2.8079 2.1833 1.0999 3.1448 2.5987 3.0923 2.5364 1.7743 1.7761
Maximum atom distance is 5.6876Å between atoms N1 and H10.
picture of Butanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 178.908 C2 C3 C4 113.021
C3 C4 C5 111.766
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.353 C2 C3 H7 108.353
C3 C4 H8 108.870 C3 C4 H9 108.870
C4 C3 H6 110.185 C4 C3 H7 110.185
C4 C5 H10 110.930 C4 C5 H11 111.364
C4 C5 H12 111.364 C5 C4 H8 110.354
C5 C4 H9 110.354 H6 C3 H7 106.509
H8 C4 H9 106.465 H10 C5 H11 107.659
H10 C5 H12 107.659 H11 C5 H12 107.684

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.